2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C21H17ClF5N7O3 — CID 164611182

IUPAC2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)nncc3c2F)c1=O
InChIInChI=1S/C21H17ClF5N7O3/c1-3-33-13(8-35)32-34(20(33)36)18-15(24)10-7-28-31-17(29-16-11(22)5-4-6-12(16)23)14(10)19(30-18)37-9(2)21(25,26)27/h4-7,9,35H,3,8H2,1-2H3,(H,29,31)/t9-/m0/s1
InChIKeyGFRIMQHCZPUTQX-VIFPVBQESA-N
MW545.86 g/mol
LogP3.89
Rot. Bonds7

About 2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 164611182) has the molecular formula C21H17ClF5N7O3 and a molecular weight of 545.86 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID164611182
Molecular FormulaC21H17ClF5N7O3
Molecular Weight545.86 g/mol
Exact Mass545.10
IUPAC Name2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)nncc3c2F)c1=O
InChIInChI=1S/C21H17ClF5N7O3/c1-3-33-13(8-35)32-34(20(33)36)18-15(24)10-7-28-31-17(29-16-11(22)5-4-6-12(16)23)14(10)19(30-18)37-9(2)21(25,26)27/h4-7,9,35H,3,8H2,1-2H3,(H,29,31)/t9-/m0/s1
InChIKeyGFRIMQHCZPUTQX-VIFPVBQESA-N
XLogP3.89
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.86
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 164611182) is 2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)nncc3c2F)c1=O.
What is the InChIKey of 2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is GFRIMQHCZPUTQX-VIFPVBQESA-N. The full InChI is InChI=1S/C21H17ClF5N7O3/c1-3-33-13(8-35)32-34(20(33)36)18-15(24)10-7-28-31-17(29-16-11(22)5-4-6-12(16)23)14(10)19(30-18)37-9(2)21(25,26)27/h4-7,9,35H,3,8H2,1-2H3,(H,29,31)/t9-/m0/s1.
What are the key properties of 2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 545.86 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-6-fluoroanilino)-8-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164611182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).